N-[4-[[1,3-benzodioxol-5-yl-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide

About N-[4-[[1,3-benzodioxol-5-yl-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide

N-[4-[[1,3-benzodioxol-5-yl-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 91538939) has the molecular formula C28H27BrN4O4 and a molecular weight of 563.45 g/mol. Its IUPAC name is N-[4-[[1,3-benzodioxol-5-yl-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

Compound Name	N-[4-[[1,3-benzodioxol-5-yl-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide
PubChem CID	91538939
Molecular Formula	C28H27BrN4O4
Molecular Weight	563.45 g/mol
Exact Mass	562.12
IUPAC Name	N-[4-[[1,3-benzodioxol-5-yl-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide
SMILES	CC(=O)N(CCN(C)C)c1ccc(/N=C(\c2ccc3c(c2)OCO3)C2C(=O)Nc3cc(Br)ccc32)cc1
InChI	InChI=1S/C28H27BrN4O4/c1-17(34)33(13-12-32(2)3)21-8-6-20(7-9-21)30-27(18-4-11-24-25(14-18)37-16-36-24)26-22-10-5-19(29)15-23(22)31-28(26)35/h4-11,14-15,26H,12-13,16H2,1-3H3,(H,31,35)/b30-27+
InChIKey	XDUUNCJKRGALCS-KDJFERLWSA-N
XLogP	4.95
TPSA	83.47 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.45
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1,3-benzodioxol-5-yl-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide?

The IUPAC name of N-[4-[[1,3-benzodioxol-5-yl-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide (CID 91538939) is N-[4-[[1,3-benzodioxol-5-yl-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide.

What is the SMILES notation for N-[4-[[1,3-benzodioxol-5-yl-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide?

The canonical SMILES for N-[4-[[1,3-benzodioxol-5-yl-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide is CC(=O)N(CCN(C)C)c1ccc(/N=C(\c2ccc3c(c2)OCO3)C2C(=O)Nc3cc(Br)ccc32)cc1.

What is the InChIKey of N-[4-[[1,3-benzodioxol-5-yl-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide?

The InChIKey is XDUUNCJKRGALCS-KDJFERLWSA-N. The full InChI is InChI=1S/C28H27BrN4O4/c1-17(34)33(13-12-32(2)3)21-8-6-20(7-9-21)30-27(18-4-11-24-25(14-18)37-16-36-24)26-22-10-5-19(29)15-23(22)31-28(26)35/h4-11,14-15,26H,12-13,16H2,1-3H3,(H,31,35)/b30-27+.

What are the key properties of N-[4-[[1,3-benzodioxol-5-yl-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide?

N-[4-[[1,3-benzodioxol-5-yl-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 563.45 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1,3-benzodioxol-5-yl-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 91538939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).